7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C108H78F20N2O8 — CID 162477711

IUPAC7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(CCc4c(F)c(F)c(F)c(F)c4F)cccc2CCc2c(F)c(F)c(F)c(F)c2F)C7=O)C(=O)N(c2c(CCc4c(F)c(F)c(F)c(F)c4F)cccc2CCc2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
InChIInChI=1S/C108H78F20N2O8/c1-105(2,3)51-23-31-55(32-24-51)135-67-43-63-71-64(102(132)129(101(63)131)99-47(19-39-59-79(109)87(117)95(125)88(118)80(59)110)15-13-16-48(99)20-40-60-81(111)89(119)96(126)90(120)82(60)112)45-69(137-57-35-27-53(28-36-57)107(7,8)9)75-76-70(138-58-37-29-54(30-38-58)108(10,11)12)46-66-72-65(44-68(74(78(72)76)73(67)77(71)75)136-56-33-25-52(26-34-56)106(4,5)6)103(133)130(104(66)134)100-49(21-41-61-83(113)91(121)97(127)92(122)84(61)114)17-14-18-50(100)22-42-62-85(115)93(123)98(128)94(124)86(62)116/h13-18,23-38,43-46H,19-22,39-42H2,1-12H3
InChIKeyXWJRTSUEAJROHW-UHFFFAOYSA-N
MW1911.78 g/mol
LogP29.62
Rot. Bonds22

About 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 162477711) has the molecular formula C108H78F20N2O8 and a molecular weight of 1911.78 g/mol. Its IUPAC name is 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID162477711
Molecular FormulaC108H78F20N2O8
Molecular Weight1911.78 g/mol
Exact Mass1910.54
IUPAC Name7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(CCc4c(F)c(F)c(F)c(F)c4F)cccc2CCc2c(F)c(F)c(F)c(F)c2F)C7=O)C(=O)N(c2c(CCc4c(F)c(F)c(F)c(F)c4F)cccc2CCc2c(F)c(F)c(F)c(F)c2F)C3=O)cc1
InChIInChI=1S/C108H78F20N2O8/c1-105(2,3)51-23-31-55(32-24-51)135-67-43-63-71-64(102(132)129(101(63)131)99-47(19-39-59-79(109)87(117)95(125)88(118)80(59)110)15-13-16-48(99)20-40-60-81(111)89(119)96(126)90(120)82(60)112)45-69(137-57-35-27-53(28-36-57)107(7,8)9)75-76-70(138-58-37-29-54(30-38-58)108(10,11)12)46-66-72-65(44-68(74(78(72)76)73(67)77(71)75)136-56-33-25-52(26-34-56)106(4,5)6)103(133)130(104(66)134)100-49(21-41-61-83(113)91(121)97(127)92(122)84(61)114)17-14-18-50(100)22-42-62-85(115)93(123)98(128)94(124)86(62)116/h13-18,23-38,43-46H,19-22,39-42H2,1-12H3
InChIKeyXWJRTSUEAJROHW-UHFFFAOYSA-N
XLogP29.62
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001911.78
LogP ≤ 529.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 162477711) is 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(CCc4c(F)c(F)c(F)c(F)c4F)cccc2CCc2c(F)c(F)c(F)c(F)c2F)C7=O)C(=O)N(c2c(CCc4c(F)c(F)c(F)c(F)c4F)cccc2CCc2c(F)c(F)c(F)c(F)c2F)C3=O)cc1.
What is the InChIKey of 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is XWJRTSUEAJROHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H78F20N2O8/c1-105(2,3)51-23-31-55(32-24-51)135-67-43-63-71-64(102(132)129(101(63)131)99-47(19-39-59-79(109)87(117)95(125)88(118)80(59)110)15-13-16-48(99)20-40-60-81(111)89(119)96(126)90(120)82(60)112)45-69(137-57-35-27-53(28-36-57)107(7,8)9)75-76-70(138-58-37-29-54(30-38-58)108(10,11)12)46-66-72-65(44-68(74(78(72)76)73(67)77(71)75)136-56-33-25-52(26-34-56)106(4,5)6)103(133)130(104(66)134)100-49(21-41-61-83(113)91(121)97(127)92(122)84(61)114)17-14-18-50(100)22-42-62-85(115)93(123)98(128)94(124)86(62)116/h13-18,23-38,43-46H,19-22,39-42H2,1-12H3.
What are the key properties of 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1911.78 g/mol, XLogP of 29.62, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-bis[2-(2,3,4,5,6-pentafluorophenyl)ethyl]phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 162477711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).